#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:20:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178560 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/68/4066894.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4066894
loop_
_publ_author_name
'Hapke, Marko'
'Weding, Nico'
'Spannenberg, Anke'
_publ_section_title
;
 Highly Reactive Cyclopentadienylcobalt(I) Olefin Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4298
_journal_paper_doi               10.1021/om100692k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C9 H11 Cl6 Co Si2'
_chemical_formula_weight         446.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.381(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9701(11)
_cell_length_b                   6.8829(3)
_cell_length_c                   15.3137(9)
_cell_measurement_reflns_used    4007
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.51
_cell_volume                     1672.86(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8882
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.7955
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE and X-RED32 (Stoe & Cie, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                1210
_reflns_number_total             1573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100692k_si_002.cif
_cod_data_source_block           ks1042
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4066894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H1A H 0.085(3) 0.014(7) 0.343(3) 0.064(13) Uiso 1 1 d . . .
H1B H 0.153(3) 0.192(6) 0.308(3) 0.060(12) Uiso 1 1 d . . .
H2 H 0.043(2) -0.051(5) 0.193(2) 0.035(9) Uiso 1 1 d . . .
Co1 Co 0.0000 0.26186(8) 0.2500 0.0322(2) Uani 1 2 d S . .
Si1 Si 0.13722(6) 0.10503(15) 0.11593(7) 0.0449(3) Uani 1 1 d . . .
Cl2 Cl 0.18658(8) -0.14829(18) 0.07566(9) 0.0772(4) Uani 1 1 d . A .
Cl3 Cl 0.23550(7) 0.2866(2) 0.14958(11) 0.0824(4) Uani 1 1 d . A .
Cl1 Cl 0.07017(9) 0.2180(2) 0.00778(8) 0.0802(4) Uani 1 1 d . A .
C1 C 0.1015(3) 0.0989(7) 0.2946(3) 0.0529(10) Uani 1 1 d . A .
C2 C 0.07635(16) 0.0542(3) 0.20788(19) 0.0407(8) Uani 1 1 d . A .
C3 C -0.05302(16) 0.5158(3) 0.18661(19) 0.0493(16) Uani 0.50 1 d PRU A -1
H3 H -0.0951 0.5179 0.1376 0.059 Uiso 0.50 1 calc PR A -1
C4 C 0.03540(16) 0.5135(3) 0.18291(19) 0.0416(15) Uani 0.50 1 d PRU A -1
H4 H 0.0629 0.5137 0.1310 0.050 Uiso 0.50 1 calc PR A -1
C5 C 0.07552(16) 0.5107(3) 0.27040(19) 0.0617(18) Uani 0.50 1 d PRU A -1
H5 H 0.1346 0.5088 0.2873 0.074 Uiso 0.50 1 calc PR A -1
C6 C 0.01190(16) 0.5114(3) 0.32817(19) 0.0686(19) Uani 0.50 1 d PRU A -1
H6 H 0.0209 0.5099 0.3905 0.082 Uiso 0.50 1 calc PR A -1
C7 C -0.06754(16) 0.5145(3) 0.27639(19) 0.0625(18) Uani 0.50 1 d PRU A -1
H7 H -0.1210 0.5156 0.2980 0.075 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Co1 C1 112.8(3) . 2
C1 Co1 C2 39.74(15) . .
C1 Co1 C2 89.41(15) 2 .
C1 Co1 C2 89.41(15) . 2
C1 Co1 C2 39.74(15) 2 2
C2 Co1 C2 90.48(12) . 2
C1 Co1 C6 131.77(15) . 2
C1 Co1 C6 104.08(16) 2 2
C2 Co1 C6 114.60(4) . 2
C2 Co1 C6 137.82(14) 2 2
C1 Co1 C6 104.08(16) . .
C1 Co1 C6 131.77(15) 2 .
C2 Co1 C6 137.82(14) . .
C2 Co1 C6 114.59(4) 2 .
C6 Co1 C6 69.48(14) 2 .
C1 Co1 C5 88.65(16) . .
C1 Co1 C5 157.98(16) 2 .
C2 Co1 C5 105.46(10) . .
C2 Co1 C5 152.03(3) 2 .
C6 Co1 C5 55.15(15) 2 .
C6 Co1 C5 39.6 . .
C1 Co1 C5 157.98(16) . 2
C1 Co1 C5 88.65(16) 2 2
C2 Co1 C5 152.03(3) . 2
C2 Co1 C5 105.46(10) 2 2
C6 Co1 C5 39.6 2 2
C6 Co1 C5 55.15(15) . 2
C5 Co1 C5 70.55(13) . 2
C1 Co1 C7 96.53(15) . 2
C1 Co1 C7 143.02(16) 2 2
C2 Co1 C7 100.468(13) . 2
C2 Co1 C7 168.40(13) 2 2
C6 Co1 C7 39.5 2 2
C6 Co1 C7 54.29(13) . 2
C5 Co1 C7 19.54(15) . 2
C5 Co1 C7 66.18(6) 2 2
C1 Co1 C7 143.02(16) . .
C1 Co1 C7 96.53(15) 2 .
C2 Co1 C7 168.40(13) . .
C2 Co1 C7 100.468(13) 2 .
C6 Co1 C7 54.29(13) 2 .
C6 Co1 C7 39.5 . .
C5 Co1 C7 66.18(6) . .
C5 Co1 C7 19.54(15) 2 .
C7 Co1 C7 68.91(12) 2 .
C1 Co1 C4 122.32(15) . 2
C1 Co1 C4 111.62(15) 2 2
C2 Co1 C4 158.47(4) . 2
C2 Co1 C4 102.66(10) 2 2
C6 Co1 C4 66.08(6) 2 2
C6 Co1 C4 20.65(14) . 2
C5 Co1 C4 56.04(12) . 2
C5 Co1 C4 39.3 2 2
C7 Co1 C4 65.75(6) 2 2
C7 Co1 C4 20.75(16) . 2
C1 Co1 C4 111.62(15) . .
C1 Co1 C4 122.32(15) 2 .
C2 Co1 C4 102.66(10) . .
C2 Co1 C4 158.47(4) 2 .
C6 Co1 C4 20.65(14) 2 .
C6 Co1 C4 66.08(6) . .
C5 Co1 C4 39.3 . .
C5 Co1 C4 56.04(12) 2 .
C7 Co1 C4 20.75(16) 2 .
C7 Co1 C4 65.75(6) . .
C4 Co1 C4 70.61(13) 2 .
C2 Si1 Cl1 115.13(11) . .
C2 Si1 Cl3 112.61(11) . .
Cl1 Si1 Cl3 107.18(8) . .
C2 Si1 Cl2 108.99(8) . .
Cl1 Si1 Cl2 105.56(8) . .
Cl3 Si1 Cl2 106.85(7) . .
C2 C1 Co1 70.27(19) . .
C1 C2 Si1 125.1(2) . .
C1 C2 Co1 69.99(19) . .
Si1 C2 Co1 119.90(11) . .
C7 C3 C4 108.0 . .
C7 C3 Co1 69.67(7) . .
C4 C3 Co1 70.24(6) . .
C3 C4 C5 108.0 . .
C3 C4 Co1 70.75(7) . .
C5 C4 Co1 69.44(8) . .
C6 C5 C4 108.0 . .
C6 C5 Co1 69.87(7) . .
C4 C5 Co1 71.26(8) . .
C5 C6 C7 108.0 . .
C5 C6 Co1 70.51(6) . .
C7 C6 Co1 70.97(7) . .
C3 C7 C6 108.0 . .
C3 C7 Co1 71.19(7) . .
C6 C7 Co1 69.51(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 2.027(4) .
Co1 C1 2.027(4) 2
Co1 C2 2.030(2) .
Co1 C2 2.030(2) 2
Co1 C6 2.090(2) 2
Co1 C6 2.090(2) .
Co1 C5 2.098(2) .
Co1 C5 2.098(2) 2
Co1 C7 2.109(2) 2
Co1 C7 2.109(2) .
Co1 C4 2.122(2) 2
Co1 C4 2.122(2) .
Si1 C2 1.831(3) .
Si1 Cl1 2.0247(17) .
Si1 Cl3 2.0276(16) .
Si1 Cl2 2.0371(15) .
C1 C2 1.379(5) .
C3 C7 1.4195 .
C3 C4 1.4196 .
C4 C5 1.4196 .
C5 C6 1.4195 .
C6 C7 1.4196 .
